1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C19H20BF2N3O2 — CID 157022206

IUPAC1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3cnn(-c4cccc(C(F)F)n4)c3c2)OC1(C)C
InChIInChI=1S/C19H20BF2N3O2/c1-18(2)19(3,4)27-20(26-18)13-9-8-12-11-23-25(15(12)10-13)16-7-5-6-14(24-16)17(21)22/h5-11,17H,1-4H3
InChIKeyMSCVAZAAHRYRAM-UHFFFAOYSA-N
MW371.20 g/mol
LogP3.66
Rot. Bonds3

About 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 157022206) has the molecular formula C19H20BF2N3O2 and a molecular weight of 371.20 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID157022206
Molecular FormulaC19H20BF2N3O2
Molecular Weight371.20 g/mol
Exact Mass371.16
IUPAC Name1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3cnn(-c4cccc(C(F)F)n4)c3c2)OC1(C)C
InChIInChI=1S/C19H20BF2N3O2/c1-18(2)19(3,4)27-20(26-18)13-9-8-12-11-23-25(15(12)10-13)16-7-5-6-14(24-16)17(21)22/h5-11,17H,1-4H3
InChIKeyMSCVAZAAHRYRAM-UHFFFAOYSA-N
XLogP3.66
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 157022206) is 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)F)n4)c3c2)OC1(C)C.
What is the InChIKey of 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is MSCVAZAAHRYRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF2N3O2/c1-18(2)19(3,4)27-20(26-18)13-9-8-12-11-23-25(15(12)10-13)16-7-5-6-14(24-16)17(21)22/h5-11,17H,1-4H3.
What are the key properties of 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 371.20 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 157022206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).